GENERAL INFO

Title: 000096096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.550064272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 2.9447 3.6250 4.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2028 -81.8261 -86.3559 7.3636 1.9774 -6.7617

JOB |

Energies

Energy Value Units
SCF Done: -648.550043743 Eh
Zero-point correction 0.226377 Eh
Thermal correction to Energy 0.241105 Eh
Thermal correction to Enthalpy 0.242049 Eh
Thermal correction to Gibbs Free Energy 0.183252 Eh
Sum of electronic and zero-point Energies -648.323666 Eh
Sum of electronic and thermal Energies -648.308939 Eh
Sum of electronic and thermal Enthalpies -648.307995 Eh
Sum of electronic and thermal Free Energies -648.366792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1767 2.2699 -4.0774 4.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6736 -79.8729 -88.1475 -6.2606 2.8360 5.4406

Report data Creative Commons License
This HTML file Creative Commons License